30949
  -OEChem-12141917053D

 51 52  0     0  0  0  0  0  0999 V2000
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   -2.9931    0.0558    0.2167 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3290   -2.5328    0.2911 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4774   -0.9921   -0.1771 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1183   -2.3071    0.7238 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2495   -0.6892    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0989    1.3337    0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8894   -0.7368    0.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2574   -0.1653   -0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0235    2.2983    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345   -1.7795   -0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5711   -0.9448   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1301    3.6533    1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5922   -0.4063   -1.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411    4.6077    0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -2.1048    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7996   -1.1615    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775   -0.1655   -0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1203   -0.3745    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3856    1.0121   -0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    0.5940   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365    1.9805   -1.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6792    1.7715   -0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1067   -1.7542    0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6633   -0.6387    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0281    1.2026    1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1733   -1.2146    1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232   -0.1118    1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8380   -0.2533   -1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4756    0.8957   -0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1302    2.4425   -0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1432   -1.3039   -1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3881   -2.0046   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9871   -0.8833    0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1105    4.1010    0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495    3.5189    2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8254    0.6428   -1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5220   -0.9800   -1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2195   -0.4788   -2.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468    4.2055    0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380    5.5705    1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4631   -1.2791    0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471    1.2048   -1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1167    0.4318    0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317    2.8976   -1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4195    2.5256   -1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB13681

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VYWQZAARVNRSTR-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CCCCN(CCCC)CCNC1=NC(=NO1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H28N4O/c1-3-5-13-22(14-6-4-2)15-12-19-18-20-17(21-23-18)16-10-8-7-9-11-16/h7-11H,3-6,12-15H2,1-2H3,(H,19,20,21)

> <INCHI_KEY>
VYWQZAARVNRSTR-UHFFFAOYSA-N

> <FORMULA>
C18H28N4O

> <MOLECULAR_WEIGHT>
316.449

> <EXACT_MASS>
316.226311538

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9448203705832054

> <JCHEM_AVERAGE_POLARIZABILITY>
38.731149675457544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(dibutylamino)ethyl]-3-phenyl-1,2,4-oxadiazol-5-amine

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
4.920738940666667

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.537588331745624

> <JCHEM_PKA_STRONGEST_BASIC>
8.24049958853892

> <JCHEM_POLAR_SURFACE_AREA>
54.190000000000005

> <JCHEM_REFRACTIVITY>
107.51859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
niridazole

> <JCHEM_VEBER_RULE>
0

$$$$